5-bromo-4-chloro-N-pent-3-ynylthiophene-2-sulfonamide

C9H9BrClNO2S2 — CID 116645089

IUPAC5-bromo-4-chloro-N-pent-3-ynylthiophene-2-sulfonamide
SMILESCC#CCCNS(=O)(=O)c1cc(Cl)c(Br)s1
InChIInChI=1S/C9H9BrClNO2S2/c1-2-3-4-5-12-16(13,14)8-6-7(11)9(10)15-8/h6,12H,4-5H2,1H3
InChIKeyGBDWHILKIHBTLT-UHFFFAOYSA-N
MW342.67 g/mol
LogP2.86
Rot. Bonds4

About 5-bromo-4-chloro-N-pent-3-ynylthiophene-2-sulfonamide

5-bromo-4-chloro-N-pent-3-ynylthiophene-2-sulfonamide (PubChem CID 116645089) has the molecular formula C9H9BrClNO2S2 and a molecular weight of 342.67 g/mol. Its IUPAC name is 5-bromo-4-chloro-N-pent-3-ynylthiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-4-chloro-N-pent-3-ynylthiophene-2-sulfonamide
PubChem CID116645089
Molecular FormulaC9H9BrClNO2S2
Molecular Weight342.67 g/mol
Exact Mass340.89
IUPAC Name5-bromo-4-chloro-N-pent-3-ynylthiophene-2-sulfonamide
SMILESCC#CCCNS(=O)(=O)c1cc(Cl)c(Br)s1
InChIInChI=1S/C9H9BrClNO2S2/c1-2-3-4-5-12-16(13,14)8-6-7(11)9(10)15-8/h6,12H,4-5H2,1H3
InChIKeyGBDWHILKIHBTLT-UHFFFAOYSA-N
XLogP2.86
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.67
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-(4-bromobutyl)-4-chlorothiophene-2-sulfonamide
CID 106846697
5-bromo-4-chloro-N-[(2R)-2-hydroxypropyl]thiophene-2-sulfonamide
CID 83030123
(2S)-4-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid
CID 104934085
5-bromo-4-chloro-N-[2-(3-methylphenyl)ethyl]thiophene-2-sulfonamide
CID 80579950
5-bromo-4-chloro-N-[2-methyl-3-(methylamino)propyl]thiophene-2-sulfonamide
CID 115302757
5-bromo-4-chloro-N-(2-hydroxy-2-methylbutyl)thiophene-2-sulfonamide
CID 80578090
5-bromo-4-chloro-N-[2-(chloromethyl)-2-ethylbutyl]thiophene-2-sulfonamide
CID 106256219
5-bromo-4-chloro-N-(3-phenoxypropyl)thiophene-2-sulfonamide
CID 80578862
N-[2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]ethyl]cyclopropanecarboxamide
CID 115685407
5-bromo-4-chloro-N-(2,4,5-trichlorophenyl)thiophene-2-sulfonamide
CID 80578641
N-(5-bromo-4-chlorothiophen-2-yl)sulfonylacetamide
CID 80580140
2-[[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]methyl]-3-methylbutanoic acid
CID 80577423

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-N-pent-3-ynylthiophene-2-sulfonamide?
The IUPAC name of 5-bromo-4-chloro-N-pent-3-ynylthiophene-2-sulfonamide (CID 116645089) is 5-bromo-4-chloro-N-pent-3-ynylthiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-4-chloro-N-pent-3-ynylthiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-4-chloro-N-pent-3-ynylthiophene-2-sulfonamide is CC#CCCNS(=O)(=O)c1cc(Cl)c(Br)s1.
What is the InChIKey of 5-bromo-4-chloro-N-pent-3-ynylthiophene-2-sulfonamide?
The InChIKey is GBDWHILKIHBTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClNO2S2/c1-2-3-4-5-12-16(13,14)8-6-7(11)9(10)15-8/h6,12H,4-5H2,1H3.
What are the key properties of 5-bromo-4-chloro-N-pent-3-ynylthiophene-2-sulfonamide?
5-bromo-4-chloro-N-pent-3-ynylthiophene-2-sulfonamide has a molecular weight of 342.67 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-N-pent-3-ynylthiophene-2-sulfonamide is sourced from PubChem (CID 116645089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).